Geometry & MOs

Info

ID:

186341

PubChem CID:

77422358

Reduced:

Cl2O3N6C32H40 (1)

Stoich.:

A2B3C6D32E40 (1)

Weight, g/mol:

584.266652

ΔHf, kcal/mol:

-65.86

Dipole, Da:

4.53

IP(EA), eV:

 -8.82(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[4-chloro-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2-phenoxyphenyl)methyl]urea

Drug info:

PubChemData

Smile

CC1C2CCC(CC2NN1)C3=C(N=C(N3)C(CC4=CC=CC=C4)NC(=O)NCC5=C(C=CC(=C5)Cl)OCC6CCCO6)Cl

DOS

IR

Vibrations